GENERAL INFO

Title: 000140322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -348.368002164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7230 0.0001 -0.2002 0.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9983 -50.2838 -55.5952 0.0002 -0.6786 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -348.368002003 Eh
Zero-point correction 0.158852 Eh
Thermal correction to Energy 0.166533 Eh
Thermal correction to Enthalpy 0.167477 Eh
Thermal correction to Gibbs Free Energy 0.126663 Eh
Sum of electronic and zero-point Energies -348.209150 Eh
Sum of electronic and thermal Energies -348.201469 Eh
Sum of electronic and thermal Enthalpies -348.200525 Eh
Sum of electronic and thermal Free Energies -348.241339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7227 0.0000 0.2012 0.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0537 -50.2838 -55.5931 0.0000 0.6821 0.0000

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